Mrv1572004201614312D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015923

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2ClNO2/c2-1-3(4)5/h1H2

> <INCHI_KEY>
CGKPGVZMSKVVOF-UHFFFAOYSA-N

> <FORMULA>
CH2ClNO2

> <MOLECULAR_WEIGHT>
95.48

> <EXACT_MASS>
94.977406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.613695733155911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloro(nitro)methane

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.6332916036666665

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.618905353951986

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
17.227

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane, chloronitro-

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chloronitromethane

$$$$